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lammps/src/comm.h
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comm.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef COMM_H
#define COMM_H
#include "pointers.h"
namespace LAMMPS_NS {
class Comm : protected Pointers {
public:
int me,nprocs; // proc info
int style; // single vs multi-type comm
int procgrid[3]; // assigned # of procs in each dim
int user_procgrid[3]; // user request for procs in each dim
int myloc[3]; // which proc I am in each dim
int procneigh[3][2]; // my 6 neighboring procs
int nswap; // # of swaps to perform
int need[3]; // procs I need atoms from in each dim
int maxforward_fix,maxreverse_fix; // comm sizes called from Fix,Pair
int maxforward_pair,maxreverse_pair;
double cutghost[3]; // cutoffs used for acquiring ghost atoms
Comm(class LAMMPS *);
~Comm();
void init();
void set_procs(); // setup 3d grid of procs
void setup(); // setup 3d communication pattern
void communicate(); // communication of atom coords
void reverse_communicate(); // reverse communication of forces
void exchange(); // move atoms to new procs
void borders(); // setup list of atoms to communicate
void comm_pair(class Pair *); // forward comm from a Pair
void reverse_comm_pair(class Pair *); // reverse comm from a Pair
void comm_fix(class Fix *); // forward comm from a Fix
void reverse_comm_fix(class Fix *); // reverse comm from a Fix
void comm_compute(class Compute *); // forward comm from a Compute
void reverse_comm_compute(class Compute *); // reverse comm from a Compute
void irregular(); // irregular communication across all procs
void set(int, char **); // set communication style
double memory_usage();
private:
int triclinic; // 0 if domain is orthog, 1 if triclinic
int maxswap; // max # of swaps memory is allocated for
int *sendnum,*recvnum; // # of atoms to send/recv in each swap
int *sendproc,*recvproc; // proc to send/recv to/from at each swap
int *size_comm_recv; // # of values to recv in each forward comm
int *size_reverse_send; // # to send in each reverse comm
int *size_reverse_recv; // # to recv in each reverse comm
double *slablo,*slabhi; // bounds of slab to send at each swap
double **multilo,**multihi; // bounds of slabs for multi-type swap
double **cutghostmulti; // cutghost on a per-type basis
int *pbc_flag; // general flag for sending atoms thru PBC
int **pbc; // dimension flags for PBC adjustments
int comm_x_only,comm_f_only; // 1 if only exchange x,f in for/rev comm
int map_style; // non-0 if global->local mapping is done
int ***grid2proc; // which proc owns i,j,k loc in 3d grid
int *firstrecv; // where to put 1st recv atom in each swap
int **sendlist; // list of atoms to send in each swap
int *maxsendlist; // max size of send list for each swap
double *buf_send; // send buffer for all comm
double *buf_recv; // recv buffer for all comm
int maxsend,maxrecv; // current size of send/recv buffer
int maxforward,maxreverse; // max # of datums in forward/reverse comm
struct Plan { // plan for irregular communication
int nsend; // # of messages to send
int nrecv; // # of messages to recv
int sendmax; // # of doubles in largest send message
int *proc_send; // procs to send to
int *length_send; // # of doubles to send to each proc
int *num_send; // # of datums to send to each proc
int *index_send; // list of which datums to send to each proc
int *offset_send; // where each datum starts in send buffer
int *proc_recv; // procs to recv from
int *length_recv; // # of doubles to recv from each proc
MPI_Request *request; // MPI requests for posted recvs
MPI_Status *status; // MPI statuses for WaitAll
};
void procs2box(); // map procs to 3d box
void cross(double, double, double,
double, double, double,
double &, double &, double &); // cross product
void grow_send(int,int); // reallocate send buffer
void grow_recv(int); // free/allocate recv buffer
void grow_list(int, int); // reallocate one sendlist
void grow_swap(int); // grow swap and multi arrays
void allocate_swap(int); // allocate swap arrays
void allocate_multi(int); // allocate multi arrays
void free_swap(); // free swap arrays
void free_multi(); // free multi arrays
struct Plan *irregular_create(int, int *, int *, int *);
void irregular_perform(Plan *, double *, int *, double *);
void irregular_destroy(Plan *);
int irregular_lookup(double *);
};
}
#endif
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